benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C35H44ClNO10 — CID 10532516

About benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 10532516) has the molecular formula C35H44ClNO10 and a molecular weight of 674.19 g/mol. Its IUPAC name is benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 10532516
• Molecular Formula: C35H44ClNO10
• Molecular Weight: 674.19 g/mol
• Exact Mass: 673.27
• IUPAC Name: benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
• SMILES: COCO[C@@H]1[C@@H]([C@H](OCOC)[C@H]2[C@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]3[C@@H](C)N2C(=O)OCc2ccccc2)[C@@H]2C=C(Cl)[C@H]1O2
• InChI: InChI=1S/C35H44ClNO10/c1-21-28-33(47-35(2,3)46-28)32(41-17-22-12-8-6-9-13-22)27(37(21)34(38)42-18-23-14-10-7-11-15-23)30(43-19-39-4)26-25-16-24(36)29(45-25)31(26)44-20-40-5/h6-16,21,25-33H,17-20H2,1-5H3/t21-,25+,26-,27+,28+,29-,30+,31-,32+,33+/m1/s1
• InChIKey: YZMWEXFECGCCGM-SKBULQDDSA-N
• XLogP: 5.00
• TPSA: 103.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.19
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 10532516) is benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is COCO[C@@H]1[C@@H]([C@H](OCOC)[C@H]2[C@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]3[C@@H](C)N2C(=O)OCc2ccccc2)[C@@H]2C=C(Cl)[C@H]1O2.

What is the InChIKey of benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?

The InChIKey is YZMWEXFECGCCGM-SKBULQDDSA-N. The full InChI is InChI=1S/C35H44ClNO10/c1-21-28-33(47-35(2,3)46-28)32(41-17-22-12-8-6-9-13-22)27(37(21)34(38)42-18-23-14-10-7-11-15-23)30(43-19-39-4)26-25-16-24(36)29(45-25)31(26)44-20-40-5/h6-16,21,25-33H,17-20H2,1-5H3/t21-,25+,26-,27+,28+,29-,30+,31-,32+,33+/m1/s1.

What are the key properties of benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?

benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 674.19 g/mol, XLogP of 5.00, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 10532516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).